3-(5-bromo-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid

C14H17BrO3 — CID 117498259

IUPAC3-(5-bromo-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid
SMILESCC1Cc2cc(Br)cc(CC(C)(C)C(=O)O)c2O1
InChIInChI=1S/C14H17BrO3/c1-8-4-9-5-11(15)6-10(12(9)18-8)7-14(2,3)13(16)17/h5-6,8H,4,7H2,1-3H3,(H,16,17)
InChIKeyHHWUBYOMAFUGPT-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.43
Rot. Bonds3

About 3-(5-bromo-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid

3-(5-bromo-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid (PubChem CID 117498259) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is 3-(5-bromo-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid
PubChem CID117498259
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name3-(5-bromo-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid
SMILESCC1Cc2cc(Br)cc(CC(C)(C)C(=O)O)c2O1
InChIInChI=1S/C14H17BrO3/c1-8-4-9-5-11(15)6-10(12(9)18-8)7-14(2,3)13(16)17/h5-6,8H,4,7H2,1-3H3,(H,16,17)
InChIKeyHHWUBYOMAFUGPT-UHFFFAOYSA-N
XLogP3.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-bromo-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid (CID 117498259) is 3-(5-bromo-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-bromo-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-bromo-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid is CC1Cc2cc(Br)cc(CC(C)(C)C(=O)O)c2O1.
What is the InChIKey of 3-(5-bromo-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid?
The InChIKey is HHWUBYOMAFUGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-8-4-9-5-11(15)6-10(12(9)18-8)7-14(2,3)13(16)17/h5-6,8H,4,7H2,1-3H3,(H,16,17).
What are the key properties of 3-(5-bromo-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid?
3-(5-bromo-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid has a molecular weight of 313.19 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117498259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).